Simple tooling for running a photocatalysis HTE

How to

0. Set up experimental config. a. experiments.yml defines the experiments b. setup.yml defines the setup (firesting, power supply, folders)
1. Set up experimental setup
2. Start AutoSuite Program, ensure that there is no values_for_experiment.csv in the folder that is left over. The AutoSuite program will read that and start from there, even if the Python code is not running.
3. In the base Python environment run python run.py in the experiments folder of this repo

Config files

experiments.yml

This file lists experimental conditions. If run: false, the condition will not be run (this is read by the Chemspeed AutoSuite and then leaves the code in a while loop where nothing physically happens).

The meaning of the parameters is:

• name: human-readable name of the experiments. Will be used for naming the log file
• run : determiner if the experiment defined by the values below is run (run : true) or not (run : false) --> utilized to set a break in the code to make it possible to change the lid of the vial after three performed reactions
• voltage: voltage in V for the light source (ensure that a minimum current of 0.3 A is set at the programmable power source(do this manually at the power source))
• volume_water: the volume of water in mL
• volume_buffer__base: the volume of the basic component of the buffer in mL
• volume_buffer_acid_: the volume of the acidic component of the buffer in mL
• volume_sacrificial_oxidant: the volume of sacrificial oxidant in mL
• volume_photosensitizer: the volume of the solution containing the photosensitizer in mL
• volume_catalyst: the volume of the solution containing the catalyst in mL
• degassing_time: time for degassing of the reaction solution prior to irradiation in min
• measurement_time: time for measurement of the reaction while irradiated in min
• pre_reaction_baseline_time: time in minutes for waiting prior to reaction
• post_reaction_baseline_time: time in minutes for waiting post reaction

An example file looks like

- 
  name: MRG-059-T
  run: "true"
  voltage: 0.18
  volume_water: 5.1
  volume_buffer_base: 0.85
  volume_buffer_acid: 0.85
  volume_sacrificial_oxidant: 0.85
  volume_photosensitizer:  0.85
  volume_catalyst:  0.85
  degassing_time: 20
  measurement_time: 10 
  pre_reaction_baseline_time: 15
  post_reaction_baseline_time: 5
- 
  name: MRG-059-T
  run: "true" 
  voltage: 0.18
  volume_water: 5.1
  volume_buffer_base: 0.85
  volume_buffer_acid: 0.85
  volume_sacrificial_oxidant: 0.85
  volume_photosensitizer:  0.85
  volume_catalyst:  0.85
  degassing_time: 20
  measurement_time: 10 
  pre_reaction_baseline_time: 15
  post_reaction_baseline_time: 5

setup.yml

The setup.yml defines global settings such as directories for logging as well as ports for lamp and sensor.